REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t1n_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLVVYPWTQR YFSGFGNLYN DATA SEQUENCE AEGIMSNANV AAHGIKVLHG LDRGMKNMDN IADAYTDLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAAVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.875 176.094 -0.365 0.000 1.182 1 V CA 0.000 62.086 62.300 -0.356 0.000 1.235 1 V CB 0.000 31.427 31.823 -0.659 0.000 1.184 2 E N 2.738 122.724 120.200 -0.358 0.000 2.081 2 E HA 0.390 4.741 4.350 0.001 0.000 0.281 2 E C -1.474 174.981 176.600 -0.240 0.000 0.986 2 E CA -0.465 55.819 56.400 -0.193 0.000 0.796 2 E CB 0.804 30.440 29.700 -0.107 0.000 1.085 2 E HN 0.572 nan 8.360 nan 0.000 0.398 3 W N 2.662 123.983 121.300 0.033 0.000 2.512 3 W HA 0.240 4.901 4.660 0.000 0.000 0.335 3 W C 0.701 177.239 176.519 0.032 0.000 1.088 3 W CA -0.691 56.678 57.345 0.041 0.000 1.236 3 W CB 1.612 31.101 29.460 0.049 0.000 1.307 3 W HN 0.396 nan 8.180 nan 0.000 0.567 4 T N -1.866 112.874 114.554 0.311 0.000 2.881 4 T HA 0.179 4.530 4.350 0.001 0.000 0.278 4 T C 0.533 175.332 174.700 0.165 0.000 0.982 4 T CA -0.447 61.763 62.100 0.183 0.000 0.989 4 T CB 1.317 70.259 68.868 0.124 0.000 1.058 4 T HN 0.354 nan 8.240 nan 0.000 0.529 5 D N -0.292 120.170 120.400 0.103 0.000 2.183 5 D HA 0.021 4.662 4.640 0.001 0.000 0.203 5 D C 1.909 178.245 176.300 0.059 0.000 0.969 5 D CA 0.927 54.968 54.000 0.068 0.000 0.842 5 D CB -0.060 40.769 40.800 0.048 0.000 0.957 5 D HN 0.651 nan 8.370 nan 0.000 0.484 6 K N 0.595 121.037 120.400 0.069 0.000 2.097 6 K HA -0.115 4.206 4.320 0.001 0.000 0.205 6 K C 1.733 178.379 176.600 0.076 0.000 1.050 6 K CA 0.984 57.308 56.287 0.061 0.000 0.938 6 K CB 0.164 32.698 32.500 0.057 0.000 0.718 6 K HN 0.113 nan 8.250 nan 0.000 0.442 7 E N -0.134 120.140 120.200 0.123 0.000 2.106 7 E HA -0.166 4.184 4.350 0.001 0.000 0.192 7 E C 2.090 178.721 176.600 0.051 0.000 0.984 7 E CA 0.954 57.452 56.400 0.163 0.000 0.806 7 E CB 0.076 29.994 29.700 0.363 0.000 0.750 7 E HN 0.217 nan 8.360 nan 0.000 0.458 8 R N 0.216 120.719 120.500 0.006 0.000 2.075 8 R HA -0.073 4.267 4.340 0.001 0.000 0.232 8 R C 2.583 178.842 176.300 -0.067 0.000 1.126 8 R CA 1.297 57.335 56.100 -0.103 0.000 0.963 8 R CB -0.265 29.989 30.300 -0.076 0.000 0.858 8 R HN 0.003 nan 8.270 nan 0.000 0.435 9 S N 0.484 116.176 115.700 -0.014 0.000 2.371 9 S HA -0.036 4.435 4.470 0.001 0.000 0.224 9 S C 1.907 176.515 174.600 0.014 0.000 1.029 9 S CA 0.781 58.980 58.200 -0.002 0.000 0.978 9 S CB -0.058 63.150 63.200 0.013 0.000 0.833 9 S HN 0.173 nan 8.310 nan 0.000 0.466 10 I N 1.035 121.622 120.570 0.028 0.000 2.127 10 I HA -0.186 3.985 4.170 0.001 0.000 0.241 10 I C 2.112 178.263 176.117 0.056 0.000 1.075 10 I CA 1.405 62.734 61.300 0.048 0.000 1.334 10 I CB -0.349 37.690 38.000 0.064 0.000 1.040 10 I HN 0.300 nan 8.210 nan 0.000 0.405 11 I N -0.139 120.451 120.570 0.033 0.000 2.361 11 I HA -0.296 3.875 4.170 0.001 0.000 0.251 11 I C 2.690 178.863 176.117 0.094 0.000 1.133 11 I CA 1.348 62.672 61.300 0.040 0.000 1.413 11 I CB -0.232 37.669 38.000 -0.165 0.000 1.073 11 I HN 0.221 nan 8.210 nan 0.000 0.424 12 S N 0.129 115.838 115.700 0.015 0.000 2.377 12 S HA -0.200 4.271 4.470 0.001 0.000 0.223 12 S C 1.886 176.523 174.600 0.060 0.000 1.030 12 S CA 1.476 59.688 58.200 0.020 0.000 0.970 12 S CB -0.222 62.955 63.200 -0.039 0.000 0.830 12 S HN 0.426 nan 8.310 nan 0.000 0.473 13 D N 1.194 121.624 120.400 0.050 0.000 2.092 13 D HA -0.093 4.547 4.640 0.001 0.000 0.193 13 D C 1.857 178.210 176.300 0.090 0.000 0.994 13 D CA 1.558 55.598 54.000 0.068 0.000 0.828 13 D CB -0.477 40.374 40.800 0.085 0.000 0.963 13 D HN 0.515 nan 8.370 nan 0.000 0.450 14 I N -0.500 120.110 120.570 0.067 0.000 2.068 14 I HA -0.334 3.836 4.170 0.001 0.000 0.238 14 I C 2.209 178.289 176.117 -0.060 0.000 1.046 14 I CA 1.187 62.469 61.300 -0.030 0.000 1.306 14 I CB -0.403 37.517 38.000 -0.133 0.000 1.023 14 I HN 0.018 nan 8.210 nan 0.000 0.399 15 F N 0.881 120.836 119.950 0.008 0.000 2.161 15 F HA -0.257 4.270 4.527 -0.001 0.000 0.300 15 F C 2.942 178.778 175.800 0.061 0.000 1.089 15 F CA 1.816 59.855 58.000 0.064 0.000 1.282 15 F CB -0.590 38.434 39.000 0.041 0.000 1.010 15 F HN 0.175 nan 8.300 nan 0.000 0.485 16 S N -1.606 114.171 115.700 0.128 0.000 2.453 16 S HA -0.164 4.307 4.470 0.001 0.000 0.231 16 S C 1.620 176.101 174.600 -0.198 0.000 1.005 16 S CA 1.138 59.300 58.200 -0.063 0.000 0.949 16 S CB -0.495 62.601 63.200 -0.173 0.000 0.774 16 S HN 0.426 nan 8.310 nan 0.000 0.510 17 H N -0.154 118.942 119.070 0.044 0.000 2.652 17 H HA 0.446 5.002 4.556 0.000 0.000 0.274 17 H C 0.119 175.451 175.328 0.007 0.000 1.021 17 H CA -0.124 55.931 56.048 0.012 0.000 1.187 17 H CB 0.079 29.836 29.762 -0.007 0.000 1.505 17 H HN 0.431 nan 8.280 nan 0.000 0.530 18 M N 1.231 120.906 119.600 0.125 0.000 2.217 18 M HA 0.002 4.482 4.480 0.001 0.000 0.354 18 M C -0.113 176.295 176.300 0.181 0.000 1.225 18 M CA 0.002 55.367 55.300 0.109 0.000 1.137 18 M CB 0.719 33.388 32.600 0.115 0.000 1.576 18 M HN -0.047 nan 8.290 nan 0.000 0.461 19 D N 2.707 123.184 120.400 0.129 0.000 2.359 19 D HA 0.097 4.737 4.640 0.001 0.000 0.230 19 D C 0.232 176.658 176.300 0.211 0.000 1.118 19 D CA -0.118 53.958 54.000 0.127 0.000 0.844 19 D CB 0.549 41.383 40.800 0.057 0.000 1.059 19 D HN 0.364 nan 8.370 nan 0.000 0.493 20 Y N 1.713 121.989 120.300 -0.040 0.000 2.352 20 Y HA -0.091 4.462 4.550 0.004 0.000 0.292 20 Y C 1.738 177.600 175.900 -0.063 0.000 1.136 20 Y CA 0.572 58.622 58.100 -0.084 0.000 1.227 20 Y CB -0.205 38.144 38.460 -0.184 0.000 0.991 20 Y HN 0.465 nan 8.280 nan 0.000 0.545 21 D N -0.581 119.898 120.400 0.131 0.000 2.312 21 D HA -0.111 4.529 4.640 0.001 0.000 0.211 21 D C 1.509 177.830 176.300 0.035 0.000 0.964 21 D CA 1.114 55.155 54.000 0.069 0.000 0.877 21 D CB 0.022 40.853 40.800 0.052 0.000 0.924 21 D HN 0.399 nan 8.370 nan 0.000 0.515 22 D N -0.676 119.744 120.400 0.033 0.000 2.490 22 D HA -0.007 4.634 4.640 0.001 0.000 0.244 22 D C 1.948 178.241 176.300 -0.012 0.000 0.979 22 D CA 0.051 54.054 54.000 0.005 0.000 0.924 22 D CB 0.363 41.164 40.800 0.002 0.000 1.075 22 D HN -0.141 nan 8.370 nan 0.000 0.488 23 I N 0.799 121.359 120.570 -0.017 0.000 2.353 23 I HA 0.063 4.234 4.170 0.001 0.000 0.248 23 I C 2.413 178.503 176.117 -0.045 0.000 1.119 23 I CA 1.180 62.450 61.300 -0.050 0.000 1.417 23 I CB -1.488 36.460 38.000 -0.087 0.000 1.078 23 I HN 0.111 nan 8.210 nan 0.000 0.421 24 G N 1.966 110.742 108.800 -0.041 0.000 2.394 24 G HA2 -0.113 3.847 3.960 0.001 0.000 0.215 24 G HA3 -0.113 3.847 3.960 0.001 0.000 0.215 24 G C -0.556 174.340 174.900 -0.007 0.000 1.165 24 G CA 0.412 45.491 45.100 -0.035 0.000 0.784 24 G HN 0.304 nan 8.290 nan 0.000 0.535 25 P HA 0.012 nan 4.420 nan 0.000 0.216 25 P C 1.674 178.960 177.300 -0.022 0.000 1.153 25 P CA 1.202 64.293 63.100 -0.013 0.000 0.844 25 P CB 0.030 31.721 31.700 -0.016 0.000 0.787 26 K N -0.300 120.085 120.400 -0.024 0.000 2.097 26 K HA -0.006 4.314 4.320 0.001 0.000 0.205 26 K C 2.191 178.778 176.600 -0.022 0.000 1.050 26 K CA 1.389 57.659 56.287 -0.028 0.000 0.938 26 K CB -0.612 31.868 32.500 -0.034 0.000 0.718 26 K HN 0.012 nan 8.250 nan 0.000 0.442 27 A N 1.490 124.301 122.820 -0.014 0.000 1.902 27 A HA -0.150 4.171 4.320 0.001 0.000 0.217 27 A C 2.098 179.693 177.584 0.019 0.000 1.181 27 A CA 1.148 53.188 52.037 0.005 0.000 0.623 27 A CB -0.443 18.564 19.000 0.013 0.000 0.818 27 A HN 0.191 nan 8.150 nan 0.000 0.443 28 L N -0.377 120.856 121.223 0.018 0.000 2.044 28 L HA -0.025 4.316 4.340 0.001 0.000 0.205 28 L C 2.551 179.404 176.870 -0.028 0.000 1.075 28 L CA 2.328 57.178 54.840 0.016 0.000 0.747 28 L CB -0.960 41.123 42.059 0.040 0.000 0.903 28 L HN 0.299 nan 8.230 nan 0.000 0.435 29 S N -0.306 115.370 115.700 -0.040 0.000 2.380 29 S HA -0.321 4.150 4.470 0.001 0.000 0.229 29 S C 2.153 176.723 174.600 -0.049 0.000 1.050 29 S CA 2.015 60.183 58.200 -0.054 0.000 1.100 29 S CB -0.407 62.765 63.200 -0.047 0.000 0.984 29 S HN 0.444 nan 8.310 nan 0.000 0.434 30 R N -0.217 120.261 120.500 -0.037 0.000 2.096 30 R HA -0.117 4.224 4.340 0.001 0.000 0.235 30 R C 2.680 178.953 176.300 -0.045 0.000 1.127 30 R CA 1.585 57.659 56.100 -0.044 0.000 0.968 30 R CB -0.656 29.627 30.300 -0.028 0.000 0.861 30 R HN 0.545 nan 8.270 nan 0.000 0.440 31 C N 0.150 119.451 119.300 0.002 0.000 2.450 31 C HA 0.067 4.528 4.460 0.001 0.000 0.279 31 C C 2.366 177.352 174.990 -0.008 0.000 1.335 31 C CA 0.376 59.432 59.018 0.063 0.000 1.749 31 C CB -0.909 26.888 27.740 0.095 0.000 1.963 31 C HN 0.549 nan 8.230 nan 0.000 0.501 32 L N 0.174 121.367 121.223 -0.050 0.000 2.156 32 L HA -0.042 4.299 4.340 0.001 0.000 0.208 32 L C 2.566 179.379 176.870 -0.095 0.000 1.095 32 L CA 0.913 55.709 54.840 -0.073 0.000 0.770 32 L CB -0.468 41.544 42.059 -0.079 0.000 0.914 32 L HN 0.231 nan 8.230 nan 0.000 0.439 33 V N -1.007 118.846 119.914 -0.102 0.000 2.302 33 V HA -0.166 3.955 4.120 0.001 0.000 0.243 33 V C 2.306 178.282 176.094 -0.198 0.000 1.036 33 V CA 1.176 63.407 62.300 -0.115 0.000 1.020 33 V CB 0.069 31.837 31.823 -0.091 0.000 0.657 33 V HN 0.142 nan 8.190 nan 0.000 0.453 34 V N -1.321 118.416 119.914 -0.294 0.000 2.515 34 V HA -0.124 3.997 4.120 0.001 0.000 0.250 34 V C 0.624 176.236 176.094 -0.804 0.000 1.058 34 V CA 1.355 63.324 62.300 -0.551 0.000 1.064 34 V CB -0.588 30.820 31.823 -0.693 0.000 0.675 34 V HN 0.633 nan 8.190 nan 0.000 0.461 35 Y N -0.706 119.351 120.300 -0.405 0.000 2.662 35 Y HA 0.393 4.956 4.550 0.021 0.000 0.358 35 Y C -2.058 173.253 175.900 -0.981 0.000 1.041 35 Y CA -2.700 54.801 58.100 -0.999 0.000 1.184 35 Y CB 0.650 38.482 38.460 -1.047 0.000 1.114 35 Y HN 0.166 nan 8.280 nan 0.000 0.650 36 P HA -0.101 nan 4.420 nan 0.000 0.229 36 P C 1.102 178.397 177.300 -0.009 0.000 1.160 36 P CA 0.973 63.987 63.100 -0.143 0.000 0.777 36 P CB -0.066 31.623 31.700 -0.017 0.000 0.814 37 W N 0.444 121.819 121.300 0.125 0.000 2.465 37 W HA -0.079 4.574 4.660 -0.012 0.000 0.268 37 W C 1.549 178.152 176.519 0.139 0.000 1.242 37 W CA 1.405 58.804 57.345 0.090 0.000 1.248 37 W CB -2.450 27.054 29.460 0.073 0.000 1.118 37 W HN -0.064 nan 8.180 nan 0.000 0.587 38 T N -1.595 112.902 114.554 -0.096 0.000 2.962 38 T HA -0.187 4.164 4.350 0.001 0.000 0.270 38 T C 1.575 176.512 174.700 0.395 0.000 1.088 38 T CA 1.527 63.772 62.100 0.241 0.000 1.127 38 T CB -0.569 68.375 68.868 0.127 0.000 0.883 38 T HN 0.434 nan 8.240 nan 0.000 0.493 39 Q N 0.390 120.323 119.800 0.220 0.000 2.234 39 Q HA -0.041 4.300 4.340 0.001 0.000 0.206 39 Q C 2.503 178.654 176.000 0.252 0.000 0.980 39 Q CA 0.953 56.903 55.803 0.246 0.000 0.869 39 Q CB -0.251 28.562 28.738 0.127 0.000 0.912 39 Q HN 0.511 nan 8.270 nan 0.000 0.436 40 R N -0.133 120.439 120.500 0.119 0.000 2.152 40 R HA -0.171 4.169 4.340 0.001 0.000 0.232 40 R C 0.982 177.195 176.300 -0.145 0.000 1.117 40 R CA 1.240 57.303 56.100 -0.060 0.000 0.981 40 R CB 0.021 30.174 30.300 -0.244 0.000 0.870 40 R HN 0.355 nan 8.270 nan 0.000 0.451 41 Y N -1.124 119.161 120.300 -0.025 0.000 2.544 41 Y HA 0.042 4.590 4.550 -0.003 0.000 0.286 41 Y C 0.114 175.671 175.900 -0.572 0.000 1.141 41 Y CA 0.267 58.184 58.100 -0.304 0.000 1.299 41 Y CB 0.289 38.495 38.460 -0.425 0.000 1.030 41 Y HN -0.111 nan 8.280 nan 0.000 0.543 42 F N 0.036 119.885 119.950 -0.168 0.000 2.329 42 F HA 0.296 4.822 4.527 -0.003 0.000 0.362 42 F C 0.480 176.015 175.800 -0.441 0.000 1.113 42 F CA -0.737 56.935 58.000 -0.547 0.000 1.212 42 F CB 0.361 38.763 39.000 -0.996 0.000 1.509 42 F HN -0.341 nan 8.300 nan 0.000 0.546 43 S N 2.341 117.922 115.700 -0.198 0.000 2.455 43 S HA 0.460 4.930 4.470 0.001 0.000 0.278 43 S C 0.515 175.095 174.600 -0.034 0.000 1.216 43 S CA -0.157 57.992 58.200 -0.086 0.000 1.055 43 S CB 0.323 63.482 63.200 -0.068 0.000 0.939 43 S HN 1.047 nan 8.310 nan 0.000 0.494 44 G N 2.511 111.343 108.800 0.054 0.000 3.316 44 G HA2 -0.158 3.802 3.960 0.001 0.000 0.445 44 G HA3 -0.158 3.802 3.960 0.001 0.000 0.445 44 G C -0.433 174.667 174.900 0.334 0.000 1.002 44 G CA -0.632 44.554 45.100 0.143 0.000 0.818 44 G HN 0.619 nan 8.290 nan 0.000 0.404 45 F N 0.650 120.641 119.950 0.068 0.000 2.764 45 F HA 0.427 4.955 4.527 0.001 0.000 0.393 45 F C 1.567 177.388 175.800 0.035 0.000 0.854 45 F CA 1.546 59.579 58.000 0.056 0.000 1.003 45 F CB 0.161 39.197 39.000 0.060 0.000 1.085 45 F HN 1.931 nan 8.300 nan 0.000 0.592 46 G N 1.226 110.146 108.800 0.201 0.000 2.464 46 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 46 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 46 G C -0.723 174.231 174.900 0.091 0.000 1.186 46 G CA -0.538 44.623 45.100 0.101 0.000 1.010 46 G HN 0.047 nan 8.290 nan 0.000 0.585 47 N N 1.213 119.934 118.700 0.035 0.000 2.508 47 N HA 0.361 5.102 4.740 0.001 0.000 0.253 47 N C 0.519 176.058 175.510 0.049 0.000 1.145 47 N CA -0.136 52.928 53.050 0.025 0.000 0.973 47 N CB 1.082 39.499 38.487 -0.118 0.000 1.305 47 N HN 0.401 nan 8.380 nan 0.000 0.506 48 L N 3.021 124.324 121.223 0.134 0.000 2.818 48 L HA 0.235 4.575 4.340 0.001 0.000 0.243 48 L C 0.892 177.870 176.870 0.181 0.000 1.185 48 L CA -0.314 54.604 54.840 0.130 0.000 0.988 48 L CB -0.797 41.343 42.059 0.136 0.000 1.292 48 L HN 0.374 nan 8.230 nan 0.000 0.519 49 Y N 0.982 121.292 120.300 0.016 0.000 1.457 49 Y HA -0.423 4.128 4.550 0.001 0.000 0.120 49 Y C 1.839 177.743 175.900 0.005 0.000 0.734 49 Y CA 1.944 60.050 58.100 0.011 0.000 0.574 49 Y CB -0.629 37.834 38.460 0.005 0.000 0.625 49 Y HN 0.526 nan 8.280 nan 0.000 0.724 50 N N -0.622 118.216 118.700 0.230 0.000 2.547 50 N HA 0.347 5.088 4.740 0.001 0.000 0.301 50 N C 0.804 176.354 175.510 0.068 0.000 1.328 50 N CA 0.341 53.453 53.050 0.104 0.000 0.932 50 N CB 0.068 38.630 38.487 0.124 0.000 1.104 50 N HN 0.367 nan 8.380 nan 0.000 0.548 51 A N -0.965 121.877 122.820 0.036 0.000 1.975 51 A HA 0.000 4.321 4.320 0.001 0.000 0.215 51 A C 1.695 179.283 177.584 0.007 0.000 1.170 51 A CA 0.678 52.721 52.037 0.010 0.000 0.656 51 A CB -0.373 18.624 19.000 -0.005 0.000 0.821 51 A HN 0.646 nan 8.150 nan 0.000 0.449 52 E N -0.034 120.177 120.200 0.019 0.000 2.489 52 E HA 0.042 4.393 4.350 0.001 0.000 0.193 52 E C 1.768 178.368 176.600 -0.001 0.000 1.057 52 E CA 0.532 56.935 56.400 0.004 0.000 0.866 52 E CB 0.076 29.778 29.700 0.003 0.000 0.916 52 E HN 0.549 nan 8.360 nan 0.000 0.500 53 G N 1.466 110.278 108.800 0.020 0.000 2.547 53 G HA2 -0.199 3.761 3.960 0.001 0.000 0.214 53 G HA3 -0.199 3.761 3.960 0.001 0.000 0.214 53 G C 1.623 176.509 174.900 -0.024 0.000 1.254 53 G CA 0.325 45.423 45.100 -0.004 0.000 0.817 53 G HN 0.196 nan 8.290 nan 0.000 0.551 54 I N 0.252 120.817 120.570 -0.010 0.000 2.182 54 I HA -0.341 3.829 4.170 0.001 0.000 0.248 54 I C 2.843 178.927 176.117 -0.055 0.000 1.073 54 I CA 1.723 63.001 61.300 -0.037 0.000 1.335 54 I CB -0.127 37.858 38.000 -0.025 0.000 1.031 54 I HN 0.180 nan 8.210 nan 0.000 0.420 55 M N -0.146 119.430 119.600 -0.041 0.000 2.296 55 M HA -0.129 4.352 4.480 0.001 0.000 0.265 55 M C 1.801 178.072 176.300 -0.049 0.000 1.064 55 M CA 1.668 56.942 55.300 -0.043 0.000 1.109 55 M CB -0.049 32.532 32.600 -0.032 0.000 1.396 55 M HN 0.321 nan 8.290 nan 0.000 0.430 56 S N -1.888 113.782 115.700 -0.051 0.000 2.730 56 S HA 0.225 4.696 4.470 0.001 0.000 0.244 56 S C 0.341 174.900 174.600 -0.069 0.000 1.022 56 S CA -0.733 57.435 58.200 -0.053 0.000 1.014 56 S CB -0.501 62.673 63.200 -0.043 0.000 0.963 56 S HN 0.359 nan 8.310 nan 0.000 0.540 57 N N 2.368 121.016 118.700 -0.088 0.000 2.416 57 N HA 0.257 4.997 4.740 0.001 0.000 0.265 57 N C 1.139 176.565 175.510 -0.140 0.000 1.195 57 N CA 0.503 53.481 53.050 -0.119 0.000 0.943 57 N CB 1.241 39.638 38.487 -0.150 0.000 1.115 57 N HN 0.369 nan 8.380 nan 0.000 0.481 58 A N 4.588 127.340 122.820 -0.113 0.000 2.070 58 A HA -0.134 4.186 4.320 0.001 0.000 0.220 58 A C 1.811 179.315 177.584 -0.134 0.000 1.159 58 A CA 0.928 52.908 52.037 -0.095 0.000 0.656 58 A CB -0.117 18.847 19.000 -0.060 0.000 0.800 58 A HN 0.741 nan 8.150 nan 0.000 0.453 59 N N 0.000 118.565 118.700 -0.225 0.000 2.216 59 N HA -0.079 4.661 4.740 0.001 0.000 0.183 59 N C 1.683 176.849 175.510 -0.574 0.000 1.017 59 N CA 1.435 54.277 53.050 -0.347 0.000 0.861 59 N CB -0.221 37.988 38.487 -0.463 0.000 0.986 59 N HN 0.289 nan 8.380 nan 0.000 0.428 60 V N 1.752 121.286 119.914 -0.633 0.000 2.358 60 V HA -0.136 3.985 4.120 0.001 0.000 0.246 60 V C 2.464 178.459 176.094 -0.165 0.000 1.047 60 V CA 1.640 63.645 62.300 -0.492 0.000 1.035 60 V CB -0.825 30.794 31.823 -0.339 0.000 0.658 60 V HN 0.235 nan 8.190 nan 0.000 0.452 61 A N 0.320 123.063 122.820 -0.128 0.000 1.845 61 A HA -0.169 4.152 4.320 0.001 0.000 0.215 61 A C 2.496 180.082 177.584 0.003 0.000 1.195 61 A CA 2.341 54.349 52.037 -0.047 0.000 0.616 61 A CB -1.132 17.841 19.000 -0.044 0.000 0.832 61 A HN 0.576 nan 8.150 nan 0.000 0.443 62 A N -0.985 121.836 122.820 0.001 0.000 1.896 62 A HA -0.337 3.984 4.320 0.001 0.000 0.220 62 A C 2.071 179.712 177.584 0.095 0.000 1.206 62 A CA 2.571 54.639 52.037 0.051 0.000 0.647 62 A CB -1.135 17.899 19.000 0.056 0.000 0.828 62 A HN 0.788 nan 8.150 nan 0.000 0.455 63 H N -1.016 118.089 119.070 0.058 0.000 2.491 63 H HA 0.083 4.639 4.556 -0.000 0.000 0.290 63 H C 2.136 177.547 175.328 0.138 0.000 1.050 63 H CA 1.311 57.458 56.048 0.165 0.000 1.309 63 H CB -0.261 29.692 29.762 0.319 0.000 1.392 63 H HN 0.431 nan 8.280 nan 0.000 0.554 64 G N 0.056 108.938 108.800 0.136 0.000 2.408 64 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 64 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 64 G C 1.644 176.557 174.900 0.021 0.000 1.150 64 G CA 0.821 45.971 45.100 0.082 0.000 0.776 64 G HN 0.409 nan 8.290 nan 0.000 0.542 65 I N 0.376 120.959 120.570 0.022 0.000 2.252 65 I HA -0.138 4.033 4.170 0.001 0.000 0.245 65 I C 2.720 178.864 176.117 0.045 0.000 1.102 65 I CA 1.069 62.376 61.300 0.012 0.000 1.385 65 I CB -0.102 37.954 38.000 0.093 0.000 1.064 65 I HN 0.094 nan 8.210 nan 0.000 0.414 66 K N 0.289 120.714 120.400 0.043 0.000 2.147 66 K HA -0.122 4.199 4.320 0.001 0.000 0.205 66 K C 2.055 178.679 176.600 0.041 0.000 1.049 66 K CA 1.112 57.428 56.287 0.048 0.000 0.936 66 K CB -0.162 32.240 32.500 -0.164 0.000 0.722 66 K HN 0.195 nan 8.250 nan 0.000 0.446 67 V N 1.190 121.106 119.914 0.004 0.000 2.453 67 V HA -0.194 3.927 4.120 0.001 0.000 0.247 67 V C 2.045 178.159 176.094 0.033 0.000 1.048 67 V CA 1.253 63.589 62.300 0.060 0.000 1.049 67 V CB -0.250 31.635 31.823 0.103 0.000 0.672 67 V HN 0.180 nan 8.190 nan 0.000 0.457 68 L N -0.640 120.538 121.223 -0.074 0.000 2.156 68 L HA -0.080 4.260 4.340 0.001 0.000 0.208 68 L C 2.287 179.050 176.870 -0.179 0.000 1.095 68 L CA 1.851 56.556 54.840 -0.226 0.000 0.770 68 L CB -0.929 40.791 42.059 -0.565 0.000 0.914 68 L HN 0.411 nan 8.230 nan 0.000 0.439 69 H N -1.976 117.125 119.070 0.052 0.000 2.457 69 H HA -0.043 4.514 4.556 0.001 0.000 0.294 69 H C 2.067 177.481 175.328 0.144 0.000 1.064 69 H CA 0.808 56.965 56.048 0.182 0.000 1.330 69 H CB -0.012 29.862 29.762 0.187 0.000 1.395 69 H HN 0.397 nan 8.280 nan 0.000 0.541 70 G N -0.097 108.846 108.800 0.238 0.000 2.534 70 G HA2 -0.121 3.840 3.960 0.001 0.000 0.217 70 G HA3 -0.121 3.840 3.960 0.001 0.000 0.217 70 G C 1.432 176.506 174.900 0.290 0.000 1.128 70 G CA 0.220 45.462 45.100 0.236 0.000 0.784 70 G HN 0.274 nan 8.290 nan 0.000 0.542 71 L N 0.010 121.390 121.223 0.261 0.000 2.249 71 L HA 0.043 4.383 4.340 0.001 0.000 0.207 71 L C 2.439 179.471 176.870 0.270 0.000 1.090 71 L CA 0.753 55.806 54.840 0.356 0.000 0.802 71 L CB -0.214 42.140 42.059 0.491 0.000 0.947 71 L HN 0.215 nan 8.230 nan 0.000 0.453 72 D N 1.092 121.591 120.400 0.165 0.000 2.123 72 D HA -0.273 4.367 4.640 0.001 0.000 0.196 72 D C 2.172 178.440 176.300 -0.052 0.000 0.992 72 D CA 1.213 55.208 54.000 -0.008 0.000 0.833 72 D CB 0.114 41.095 40.800 0.303 0.000 0.954 72 D HN 0.210 nan 8.370 nan 0.000 0.455 73 R N 0.186 120.703 120.500 0.028 0.000 2.115 73 R HA -0.076 4.264 4.340 0.001 0.000 0.230 73 R C 2.236 178.484 176.300 -0.088 0.000 1.111 73 R CA 1.560 57.627 56.100 -0.056 0.000 0.976 73 R CB -0.492 29.750 30.300 -0.097 0.000 0.870 73 R HN 0.185 nan 8.270 nan 0.000 0.445 74 G N 0.777 109.610 108.800 0.054 0.000 2.494 74 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 74 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 74 G C 1.427 176.429 174.900 0.170 0.000 1.140 74 G CA 0.212 45.404 45.100 0.154 0.000 0.801 74 G HN 0.232 nan 8.290 nan 0.000 0.536 75 M N 0.442 120.037 119.600 -0.009 0.000 2.175 75 M HA 0.077 4.558 4.480 0.001 0.000 0.264 75 M C 2.008 178.134 176.300 -0.291 0.000 1.063 75 M CA 1.288 56.352 55.300 -0.394 0.000 1.119 75 M CB -0.281 31.716 32.600 -1.006 0.000 1.377 75 M HN 0.094 nan 8.290 nan 0.000 0.415 76 K N -0.165 120.113 120.400 -0.203 0.000 2.432 76 K HA 0.016 4.337 4.320 0.001 0.000 0.196 76 K C 0.417 176.951 176.600 -0.110 0.000 1.038 76 K CA 0.324 56.521 56.287 -0.149 0.000 0.986 76 K CB 0.133 32.564 32.500 -0.115 0.000 0.782 76 K HN 0.284 nan 8.250 nan 0.000 0.485 77 N N 0.494 119.140 118.700 -0.091 0.000 2.664 77 N HA 0.171 4.912 4.740 0.001 0.000 0.287 77 N C 0.113 175.618 175.510 -0.008 0.000 1.869 77 N CA 0.019 53.035 53.050 -0.056 0.000 0.832 77 N CB 0.549 38.995 38.487 -0.069 0.000 1.293 77 N HN 0.033 nan 8.380 nan 0.000 0.498 78 M N -0.653 118.923 119.600 -0.041 0.000 2.460 78 M HA -0.017 4.463 4.480 0.001 0.000 0.263 78 M C 0.557 177.005 176.300 0.248 0.000 1.071 78 M CA 1.225 56.532 55.300 0.011 0.000 1.096 78 M CB 0.238 32.578 32.600 -0.434 0.000 1.408 78 M HN 0.091 nan 8.290 nan 0.000 0.463 79 D N -0.597 119.901 120.400 0.164 0.000 2.349 79 D HA -0.012 4.628 4.640 0.001 0.000 0.215 79 D C 0.350 176.730 176.300 0.134 0.000 1.016 79 D CA 0.705 54.821 54.000 0.194 0.000 0.870 79 D CB -0.035 40.836 40.800 0.118 0.000 0.917 79 D HN 0.285 nan 8.370 nan 0.000 0.524 80 N N 0.198 118.960 118.700 0.104 0.000 2.588 80 N HA 0.188 4.928 4.740 0.001 0.000 0.298 80 N C 0.959 176.502 175.510 0.055 0.000 1.718 80 N CA -0.066 53.020 53.050 0.060 0.000 0.888 80 N CB 0.344 38.842 38.487 0.018 0.000 1.389 80 N HN -0.084 nan 8.380 nan 0.000 0.491 81 I N 0.204 120.849 120.570 0.124 0.000 2.127 81 I HA -0.265 3.906 4.170 0.001 0.000 0.241 81 I C 2.369 178.575 176.117 0.147 0.000 1.075 81 I CA 1.413 62.807 61.300 0.157 0.000 1.334 81 I CB -0.178 37.970 38.000 0.246 0.000 1.040 81 I HN 0.312 nan 8.210 nan 0.000 0.405 82 A N 0.280 123.166 122.820 0.110 0.000 1.915 82 A HA -0.305 4.016 4.320 0.001 0.000 0.220 82 A C 1.948 179.564 177.584 0.053 0.000 1.198 82 A CA 2.525 54.608 52.037 0.077 0.000 0.647 82 A CB -0.696 18.325 19.000 0.034 0.000 0.825 82 A HN 0.463 nan 8.150 nan 0.000 0.456 83 D N -0.931 119.477 120.400 0.014 0.000 2.333 83 D HA 0.209 4.849 4.640 0.001 0.000 0.208 83 D C 1.895 178.158 176.300 -0.060 0.000 0.984 83 D CA 0.928 54.919 54.000 -0.016 0.000 0.873 83 D CB -0.073 40.717 40.800 -0.017 0.000 0.935 83 D HN 0.463 nan 8.370 nan 0.000 0.521 84 A N -0.056 122.687 122.820 -0.130 0.000 2.209 84 A HA -0.106 4.215 4.320 0.001 0.000 0.212 84 A C 0.773 178.112 177.584 -0.409 0.000 1.158 84 A CA 0.604 52.474 52.037 -0.279 0.000 0.742 84 A CB -0.345 18.425 19.000 -0.382 0.000 0.790 84 A HN 0.151 nan 8.150 nan 0.000 0.472 85 Y N -0.459 119.816 120.300 -0.042 0.000 2.681 85 Y HA 0.147 4.701 4.550 0.008 0.000 0.267 85 Y C 1.899 177.765 175.900 -0.056 0.000 1.166 85 Y CA 0.103 58.168 58.100 -0.059 0.000 1.209 85 Y CB -0.303 38.093 38.460 -0.106 0.000 1.161 85 Y HN 0.241 nan 8.280 nan 0.000 0.534 86 T N -0.782 113.803 114.554 0.053 0.000 2.812 86 T HA -0.161 4.189 4.350 0.001 0.000 0.264 86 T C 1.664 176.390 174.700 0.042 0.000 1.042 86 T CA 1.596 63.712 62.100 0.027 0.000 1.140 86 T CB -0.147 68.720 68.868 -0.001 0.000 0.870 86 T HN 0.484 nan 8.240 nan 0.000 0.445 87 D N 2.511 122.935 120.400 0.041 0.000 2.108 87 D HA -0.146 4.495 4.640 0.001 0.000 0.190 87 D C 2.139 178.489 176.300 0.084 0.000 0.995 87 D CA 1.199 55.228 54.000 0.048 0.000 0.834 87 D CB -0.963 39.858 40.800 0.034 0.000 0.967 87 D HN 0.329 nan 8.370 nan 0.000 0.446 88 L N 0.469 121.775 121.223 0.139 0.000 2.017 88 L HA -0.160 4.181 4.340 0.001 0.000 0.208 88 L C 2.940 179.942 176.870 0.220 0.000 1.073 88 L CA 1.455 56.428 54.840 0.221 0.000 0.745 88 L CB -0.672 41.559 42.059 0.286 0.000 0.894 88 L HN 0.141 nan 8.230 nan 0.000 0.432 89 S N -1.355 114.409 115.700 0.107 0.000 2.419 89 S HA -0.228 4.243 4.470 0.001 0.000 0.235 89 S C 1.987 176.646 174.600 0.100 0.000 1.019 89 S CA 2.131 60.354 58.200 0.038 0.000 0.982 89 S CB -0.172 63.014 63.200 -0.023 0.000 0.789 89 S HN 0.424 nan 8.310 nan 0.000 0.490 90 T N 0.876 115.489 114.554 0.098 0.000 2.939 90 T HA 0.172 4.523 4.350 0.001 0.000 0.254 90 T C 1.613 176.356 174.700 0.073 0.000 1.041 90 T CA 0.932 63.106 62.100 0.123 0.000 1.142 90 T CB -0.318 68.612 68.868 0.102 0.000 0.874 90 T HN 0.409 nan 8.240 nan 0.000 0.452 91 L N 0.351 121.589 121.223 0.027 0.000 2.017 91 L HA -0.080 4.261 4.340 0.001 0.000 0.208 91 L C 2.176 178.978 176.870 -0.114 0.000 1.073 91 L CA 2.109 56.905 54.840 -0.074 0.000 0.745 91 L CB -0.431 41.557 42.059 -0.119 0.000 0.894 91 L HN 0.346 nan 8.230 nan 0.000 0.432 92 H N -1.702 117.383 119.070 0.026 0.000 2.395 92 H HA 0.109 4.667 4.556 0.003 0.000 0.299 92 H C 1.267 176.639 175.328 0.072 0.000 1.070 92 H CA 1.329 57.419 56.048 0.069 0.000 1.356 92 H CB 0.189 30.070 29.762 0.198 0.000 1.401 92 H HN 0.271 nan 8.280 nan 0.000 0.524 93 S N -0.343 115.480 115.700 0.206 0.000 2.581 93 S HA 0.126 4.597 4.470 0.001 0.000 0.245 93 S C 0.418 175.060 174.600 0.070 0.000 1.115 93 S CA -0.024 58.282 58.200 0.177 0.000 1.093 93 S CB 0.454 63.809 63.200 0.259 0.000 0.853 93 S HN 0.370 nan 8.310 nan 0.000 0.479 94 E N 0.512 120.606 120.200 -0.178 0.000 2.228 94 E HA 0.130 4.480 4.350 0.001 0.000 0.170 94 E C 0.889 177.188 176.600 -0.501 0.000 0.895 94 E CA 0.279 56.428 56.400 -0.418 0.000 1.342 94 E CB 0.018 29.575 29.700 -0.238 0.000 2.091 94 E HN 0.089 nan 8.360 nan 0.000 0.754 95 K N 0.017 120.208 120.400 -0.349 0.000 2.464 95 K HA 0.244 4.565 4.320 0.001 0.000 0.206 95 K C 0.562 177.035 176.600 -0.212 0.000 1.186 95 K CA 0.242 56.380 56.287 -0.247 0.000 0.990 95 K CB 0.592 33.011 32.500 -0.136 0.000 1.003 95 K HN 0.175 nan 8.250 nan 0.000 0.562 96 L N 0.170 121.258 121.223 -0.225 0.000 2.685 96 L HA 0.247 4.587 4.340 0.001 0.000 0.235 96 L C 0.080 176.988 176.870 0.064 0.000 1.070 96 L CA 0.682 55.465 54.840 -0.095 0.000 0.888 96 L CB -0.116 41.851 42.059 -0.153 0.000 1.203 96 L HN 0.242 nan 8.230 nan 0.000 0.499 97 H N -1.063 118.027 119.070 0.033 0.000 2.862 97 H HA -0.111 4.444 4.556 -0.002 0.000 0.290 97 H C 0.115 175.480 175.328 0.062 0.000 1.211 97 H CA 0.467 56.548 56.048 0.054 0.000 1.140 97 H CB -1.906 27.890 29.762 0.055 0.000 1.341 97 H HN -0.033 nan 8.280 nan 0.000 0.392 98 V N 1.724 121.620 119.914 -0.030 0.000 2.485 98 V HA -0.060 4.061 4.120 0.001 0.000 0.287 98 V C 1.341 177.247 176.094 -0.313 0.000 1.022 98 V CA 0.209 62.237 62.300 -0.454 0.000 1.067 98 V CB 0.981 32.457 31.823 -0.578 0.000 0.967 98 V HN 0.292 nan 8.190 nan 0.000 0.479 99 D N 8.659 128.929 120.400 -0.216 0.000 2.450 99 D HA 0.037 4.678 4.640 0.001 0.000 0.247 99 D C -1.111 174.947 176.300 -0.404 0.000 1.162 99 D CA -1.258 52.644 54.000 -0.163 0.000 0.879 99 D CB 1.796 42.577 40.800 -0.032 0.000 1.163 99 D HN 0.301 nan 8.370 nan 0.000 0.472 100 P HA -0.207 nan 4.420 nan 0.000 0.218 100 P C 0.613 177.733 177.300 -0.300 0.000 1.150 100 P CA 1.122 64.031 63.100 -0.318 0.000 0.841 100 P CB 0.338 32.033 31.700 -0.008 0.000 0.784 101 D N -0.884 119.405 120.400 -0.186 0.000 2.218 101 D HA -0.113 4.528 4.640 0.001 0.000 0.204 101 D C 1.746 177.956 176.300 -0.150 0.000 0.976 101 D CA 0.730 54.665 54.000 -0.109 0.000 0.853 101 D CB -0.706 40.062 40.800 -0.052 0.000 0.939 101 D HN 0.251 nan 8.370 nan 0.000 0.481 102 N N -0.134 118.405 118.700 -0.269 0.000 2.331 102 N HA -0.079 4.661 4.740 0.001 0.000 0.180 102 N C 1.415 176.790 175.510 -0.224 0.000 1.019 102 N CA 0.394 53.302 53.050 -0.238 0.000 0.881 102 N CB -0.126 38.200 38.487 -0.268 0.000 0.972 102 N HN 0.214 nan 8.380 nan 0.000 0.435 103 F N 1.830 121.717 119.950 -0.105 0.000 2.234 103 F HA 0.003 4.532 4.527 0.003 0.000 0.299 103 F C 2.376 178.110 175.800 -0.110 0.000 1.087 103 F CA 0.615 58.534 58.000 -0.135 0.000 1.340 103 F CB -0.407 38.483 39.000 -0.183 0.000 1.031 103 F HN -0.105 nan 8.300 nan 0.000 0.500 104 K N 1.024 121.463 120.400 0.065 0.000 2.097 104 K HA -0.110 4.211 4.320 0.001 0.000 0.206 104 K C 2.045 178.628 176.600 -0.029 0.000 1.049 104 K CA 1.106 57.399 56.287 0.011 0.000 0.933 104 K CB -0.603 31.895 32.500 -0.004 0.000 0.717 104 K HN 0.305 nan 8.250 nan 0.000 0.442 105 L N 0.382 121.544 121.223 -0.102 0.000 2.027 105 L HA -0.202 4.138 4.340 0.001 0.000 0.206 105 L C 2.544 179.391 176.870 -0.038 0.000 1.074 105 L CA 0.665 55.384 54.840 -0.202 0.000 0.745 105 L CB -0.601 41.163 42.059 -0.492 0.000 0.898 105 L HN 0.126 nan 8.230 nan 0.000 0.433 106 L N -0.039 121.187 121.223 0.005 0.000 2.046 106 L HA -0.203 4.138 4.340 0.001 0.000 0.208 106 L C 2.836 179.748 176.870 0.069 0.000 1.077 106 L CA 2.119 56.999 54.840 0.067 0.000 0.747 106 L CB -0.665 41.451 42.059 0.095 0.000 0.896 106 L HN 0.287 nan 8.230 nan 0.000 0.432 107 S N -1.036 114.693 115.700 0.049 0.000 2.383 107 S HA -0.215 4.256 4.470 0.001 0.000 0.229 107 S C 1.760 176.407 174.600 0.078 0.000 1.030 107 S CA 1.563 59.787 58.200 0.039 0.000 1.002 107 S CB -0.569 62.625 63.200 -0.010 0.000 0.829 107 S HN 0.588 nan 8.310 nan 0.000 0.467 108 D N 0.708 121.155 120.400 0.078 0.000 2.144 108 D HA -0.022 4.619 4.640 0.001 0.000 0.200 108 D C 2.112 178.485 176.300 0.121 0.000 0.978 108 D CA 1.173 55.239 54.000 0.110 0.000 0.833 108 D CB -0.746 40.121 40.800 0.111 0.000 0.961 108 D HN 0.478 nan 8.370 nan 0.000 0.470 109 C N 0.464 119.836 119.300 0.120 0.000 2.440 109 C HA -0.011 4.450 4.460 0.001 0.000 0.278 109 C C 2.830 177.859 174.990 0.066 0.000 1.295 109 C CA -0.133 58.943 59.018 0.096 0.000 1.738 109 C CB -0.905 26.895 27.740 0.101 0.000 1.987 109 C HN 0.330 nan 8.230 nan 0.000 0.492 110 I N 1.056 121.677 120.570 0.085 0.000 2.179 110 I HA -0.219 3.951 4.170 0.001 0.000 0.242 110 I C 2.538 178.711 176.117 0.092 0.000 1.088 110 I CA 1.784 63.137 61.300 0.089 0.000 1.357 110 I CB -0.911 37.180 38.000 0.152 0.000 1.051 110 I HN 0.317 nan 8.210 nan 0.000 0.409 111 T N 1.172 115.832 114.554 0.178 0.000 2.720 111 T HA -0.159 4.192 4.350 0.001 0.000 0.268 111 T C 1.925 176.586 174.700 -0.065 0.000 1.037 111 T CA 1.520 63.708 62.100 0.146 0.000 1.144 111 T CB -0.336 68.701 68.868 0.281 0.000 0.864 111 T HN 0.234 nan 8.240 nan 0.000 0.444 112 I N 0.604 121.173 120.570 -0.001 0.000 2.226 112 I HA -0.139 4.032 4.170 0.001 0.000 0.245 112 I C 2.435 178.492 176.117 -0.100 0.000 1.100 112 I CA 0.867 62.147 61.300 -0.034 0.000 1.374 112 I CB -0.294 37.717 38.000 0.017 0.000 1.057 112 I HN 0.085 nan 8.210 nan 0.000 0.413 113 V N 0.360 120.218 119.914 -0.092 0.000 2.358 113 V HA -0.244 3.876 4.120 0.001 0.000 0.246 113 V C 2.309 178.284 176.094 -0.198 0.000 1.047 113 V CA 1.464 63.697 62.300 -0.112 0.000 1.035 113 V CB -0.454 31.325 31.823 -0.074 0.000 0.658 113 V HN 0.357 nan 8.190 nan 0.000 0.452 114 L N 0.908 121.959 121.223 -0.287 0.000 2.093 114 L HA -0.036 4.304 4.340 0.001 0.000 0.208 114 L C 2.404 178.879 176.870 -0.658 0.000 1.085 114 L CA 2.190 56.746 54.840 -0.473 0.000 0.755 114 L CB -0.801 40.876 42.059 -0.637 0.000 0.904 114 L HN 0.221 nan 8.230 nan 0.000 0.435 115 A N -0.680 121.699 122.820 -0.735 0.000 1.969 115 A HA -0.031 4.289 4.320 0.001 0.000 0.218 115 A C 2.376 179.825 177.584 -0.225 0.000 1.169 115 A CA 1.462 53.138 52.037 -0.603 0.000 0.635 115 A CB -0.907 17.912 19.000 -0.303 0.000 0.810 115 A HN 0.532 nan 8.150 nan 0.000 0.445 116 A N -0.782 121.935 122.820 -0.173 0.000 2.067 116 A HA 0.003 4.324 4.320 0.001 0.000 0.217 116 A C 2.074 179.604 177.584 -0.090 0.000 1.156 116 A CA 1.514 53.497 52.037 -0.091 0.000 0.683 116 A CB -0.251 18.707 19.000 -0.070 0.000 0.808 116 A HN 0.484 nan 8.150 nan 0.000 0.455 117 K N -0.649 119.671 120.400 -0.133 0.000 2.044 117 K HA 0.068 4.389 4.320 0.001 0.000 0.204 117 K C 1.874 178.420 176.600 -0.090 0.000 1.049 117 K CA 1.173 57.395 56.287 -0.108 0.000 0.945 117 K CB -0.183 32.240 32.500 -0.128 0.000 0.724 117 K HN 0.463 nan 8.250 nan 0.000 0.440 118 M N 0.287 119.819 119.600 -0.113 0.000 2.419 118 M HA 0.010 4.491 4.480 0.001 0.000 0.264 118 M C 1.316 177.636 176.300 0.033 0.000 1.082 118 M CA 0.874 56.150 55.300 -0.041 0.000 1.119 118 M CB -0.204 32.384 32.600 -0.020 0.000 1.398 118 M HN 0.450 nan 8.290 nan 0.000 0.453 119 G N 0.582 109.408 108.800 0.043 0.000 2.622 119 G HA2 -0.373 3.588 3.960 0.001 0.000 0.307 119 G HA3 -0.373 3.588 3.960 0.001 0.000 0.307 119 G C 0.349 175.399 174.900 0.250 0.000 1.226 119 G CA 0.827 45.998 45.100 0.119 0.000 0.997 119 G HN 0.476 nan 8.290 nan 0.000 0.551 120 H N 1.239 120.333 119.070 0.040 0.000 2.518 120 H HA 0.284 4.840 4.556 0.001 0.000 0.289 120 H C 2.787 178.143 175.328 0.047 0.000 1.051 120 H CA 2.062 58.136 56.048 0.042 0.000 1.280 120 H CB -0.564 29.209 29.762 0.019 0.000 1.380 120 H HN 0.748 nan 8.280 nan 0.000 0.566 121 A N -0.218 122.695 122.820 0.154 0.000 2.119 121 A HA -0.087 4.234 4.320 0.001 0.000 0.217 121 A C 0.893 178.546 177.584 0.115 0.000 1.153 121 A CA 0.074 52.167 52.037 0.093 0.000 0.692 121 A CB -0.696 18.342 19.000 0.064 0.000 0.799 121 A HN 0.292 nan 8.150 nan 0.000 0.458 122 F N 3.062 122.997 119.950 -0.025 0.000 2.626 122 F HA 0.244 4.769 4.527 -0.003 0.000 0.353 122 F C 1.207 176.984 175.800 -0.039 0.000 1.230 122 F CA -0.339 57.634 58.000 -0.044 0.000 1.298 122 F CB -0.685 38.284 39.000 -0.052 0.000 1.670 122 F HN 0.164 nan 8.300 nan 0.000 0.633 123 T N -0.275 114.149 114.554 -0.217 0.000 2.726 123 T HA 0.399 4.750 4.350 0.001 0.000 0.294 123 T C 1.559 176.068 174.700 -0.320 0.000 1.013 123 T CA -0.220 61.747 62.100 -0.222 0.000 0.996 123 T CB 1.183 69.970 68.868 -0.134 0.000 1.016 123 T HN 0.414 nan 8.240 nan 0.000 0.529 124 A N 0.054 122.755 122.820 -0.197 0.000 1.883 124 A HA -0.120 4.200 4.320 0.001 0.000 0.217 124 A C 2.345 179.837 177.584 -0.154 0.000 1.186 124 A CA 1.986 53.925 52.037 -0.163 0.000 0.624 124 A CB -1.197 17.748 19.000 -0.090 0.000 0.822 124 A HN 1.046 nan 8.150 nan 0.000 0.444 125 E N -0.641 119.490 120.200 -0.116 0.000 2.051 125 E HA -0.171 4.179 4.350 0.001 0.000 0.192 125 E C 1.963 178.510 176.600 -0.088 0.000 0.991 125 E CA 1.734 58.093 56.400 -0.069 0.000 0.799 125 E CB -0.315 29.361 29.700 -0.039 0.000 0.748 125 E HN 0.533 nan 8.360 nan 0.000 0.449 126 T N 1.211 115.669 114.554 -0.159 0.000 2.665 126 T HA -0.276 4.074 4.350 0.001 0.000 0.268 126 T C 1.883 176.425 174.700 -0.264 0.000 1.035 126 T CA 1.826 63.814 62.100 -0.186 0.000 1.151 126 T CB -0.398 68.308 68.868 -0.271 0.000 0.862 126 T HN 0.325 nan 8.240 nan 0.000 0.438 127 Q N 0.530 119.987 119.800 -0.572 0.000 2.135 127 Q HA -0.106 4.234 4.340 0.001 0.000 0.204 127 Q C 2.559 178.553 176.000 -0.010 0.000 0.981 127 Q CA 1.681 57.224 55.803 -0.434 0.000 0.856 127 Q CB -0.562 27.890 28.738 -0.477 0.000 0.902 127 Q HN 0.597 nan 8.270 nan 0.000 0.425 128 G N 0.140 108.927 108.800 -0.021 0.000 2.422 128 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 128 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 128 G C 1.407 176.391 174.900 0.140 0.000 1.146 128 G CA 0.844 45.978 45.100 0.057 0.000 0.769 128 G HN 0.497 nan 8.290 nan 0.000 0.547 129 A N 0.409 123.331 122.820 0.169 0.000 1.855 129 A HA 0.130 4.451 4.320 0.001 0.000 0.215 129 A C 2.167 179.984 177.584 0.389 0.000 1.191 129 A CA 1.434 53.636 52.037 0.274 0.000 0.613 129 A CB -0.623 18.509 19.000 0.220 0.000 0.829 129 A HN 0.307 nan 8.150 nan 0.000 0.442 130 F N 0.629 120.706 119.950 0.213 0.000 2.161 130 F HA -0.212 4.317 4.527 0.004 0.000 0.300 130 F C 2.425 178.432 175.800 0.345 0.000 1.089 130 F CA 2.158 60.341 58.000 0.305 0.000 1.282 130 F CB -0.342 38.838 39.000 0.300 0.000 1.010 130 F HN 0.325 nan 8.300 nan 0.000 0.485 131 Q N 0.863 120.832 119.800 0.282 0.000 2.079 131 Q HA -0.191 4.149 4.340 0.001 0.000 0.200 131 Q C 2.314 178.380 176.000 0.110 0.000 0.974 131 Q CA 1.974 57.863 55.803 0.142 0.000 0.840 131 Q CB -0.462 28.366 28.738 0.150 0.000 0.898 131 Q HN 0.429 nan 8.270 nan 0.000 0.430 132 K N -0.916 119.593 120.400 0.181 0.000 2.063 132 K HA -0.185 4.136 4.320 0.001 0.000 0.208 132 K C 1.961 178.746 176.600 0.307 0.000 1.048 132 K CA 1.389 57.776 56.287 0.167 0.000 0.928 132 K CB -0.416 32.196 32.500 0.186 0.000 0.713 132 K HN 0.275 nan 8.250 nan 0.000 0.442 133 F N 1.846 122.003 119.950 0.344 0.000 2.046 133 F HA -0.227 4.304 4.527 0.006 0.000 0.297 133 F C 1.783 177.633 175.800 0.083 0.000 1.123 133 F CA 1.604 59.808 58.000 0.340 0.000 1.199 133 F CB -0.546 38.536 39.000 0.136 0.000 0.972 133 F HN -0.029 nan 8.300 nan 0.000 0.474 134 L N -0.078 120.958 121.223 -0.312 0.000 2.083 134 L HA -0.203 4.138 4.340 0.001 0.000 0.209 134 L C 2.738 179.441 176.870 -0.278 0.000 1.083 134 L CA 1.141 55.718 54.840 -0.437 0.000 0.752 134 L CB -1.148 40.706 42.059 -0.342 0.000 0.899 134 L HN 0.315 nan 8.230 nan 0.000 0.433 135 A N -0.145 122.589 122.820 -0.144 0.000 1.972 135 A HA -0.122 4.199 4.320 0.001 0.000 0.219 135 A C 2.505 180.010 177.584 -0.132 0.000 1.169 135 A CA 1.577 53.550 52.037 -0.107 0.000 0.635 135 A CB -0.501 18.466 19.000 -0.055 0.000 0.810 135 A HN 0.410 nan 8.150 nan 0.000 0.446 136 A N -0.527 122.217 122.820 -0.128 0.000 1.872 136 A HA 0.054 4.374 4.320 0.001 0.000 0.214 136 A C 2.192 179.654 177.584 -0.204 0.000 1.187 136 A CA 1.620 53.597 52.037 -0.101 0.000 0.614 136 A CB -0.854 18.179 19.000 0.054 0.000 0.826 136 A HN 0.365 nan 8.150 nan 0.000 0.442 137 V N -0.415 119.268 119.914 -0.385 0.000 2.343 137 V HA -0.215 3.905 4.120 0.001 0.000 0.247 137 V C 2.541 178.305 176.094 -0.550 0.000 1.051 137 V CA 1.918 63.879 62.300 -0.565 0.000 1.036 137 V CB -0.787 30.596 31.823 -0.734 0.000 0.654 137 V HN 0.347 nan 8.190 nan 0.000 0.451 138 V N -0.609 119.067 119.914 -0.396 0.000 2.343 138 V HA -0.254 3.866 4.120 0.001 0.000 0.247 138 V C 2.669 178.609 176.094 -0.257 0.000 1.051 138 V CA 2.339 64.448 62.300 -0.318 0.000 1.036 138 V CB -0.471 31.270 31.823 -0.138 0.000 0.654 138 V HN 0.576 nan 8.190 nan 0.000 0.451 139 S N -0.381 115.207 115.700 -0.187 0.000 2.370 139 S HA -0.201 4.270 4.470 0.001 0.000 0.226 139 S C 2.094 176.602 174.600 -0.153 0.000 1.033 139 S CA 1.596 59.722 58.200 -0.123 0.000 1.011 139 S CB -0.334 62.813 63.200 -0.088 0.000 0.852 139 S HN 0.648 nan 8.310 nan 0.000 0.457 140 A N 0.421 123.121 122.820 -0.200 0.000 2.067 140 A HA 0.142 4.463 4.320 0.001 0.000 0.219 140 A C 2.001 179.427 177.584 -0.264 0.000 1.158 140 A CA 0.820 52.757 52.037 -0.166 0.000 0.661 140 A CB -0.428 18.530 19.000 -0.071 0.000 0.801 140 A HN 0.551 nan 8.150 nan 0.000 0.452 141 L N -1.478 119.456 121.223 -0.482 0.000 2.270 141 L HA 0.035 4.375 4.340 0.001 0.000 0.210 141 L C 2.503 179.139 176.870 -0.389 0.000 1.104 141 L CA 0.854 55.299 54.840 -0.659 0.000 0.804 141 L CB -0.137 41.058 42.059 -1.439 0.000 0.937 141 L HN 0.476 nan 8.230 nan 0.000 0.450 142 G N -1.018 107.669 108.800 -0.188 0.000 2.656 142 G HA2 -0.133 3.828 3.960 0.001 0.000 0.211 142 G HA3 -0.133 3.828 3.960 0.001 0.000 0.211 142 G C 1.447 176.289 174.900 -0.097 0.000 1.137 142 G CA 0.032 45.151 45.100 0.032 0.000 0.802 142 G HN 0.126 nan 8.290 nan 0.000 0.527 143 K N -0.025 120.287 120.400 -0.145 0.000 2.206 143 K HA -0.302 4.019 4.320 0.001 0.000 0.211 143 K C 2.483 178.907 176.600 -0.294 0.000 1.047 143 K CA 1.871 58.047 56.287 -0.185 0.000 0.933 143 K CB -0.006 32.420 32.500 -0.122 0.000 0.721 143 K HN 0.182 nan 8.250 nan 0.000 0.471 144 Q N -0.514 119.111 119.800 -0.291 0.000 1.921 144 Q HA -0.110 4.231 4.340 0.001 0.000 0.208 144 Q C 0.227 175.758 176.000 -0.780 0.000 0.994 144 Q CA 1.726 57.195 55.803 -0.557 0.000 0.857 144 Q CB -0.240 28.201 28.738 -0.496 0.000 0.925 144 Q HN 0.364 nan 8.270 nan 0.000 0.421 145 Y N -0.478 119.743 120.300 -0.132 0.000 2.429 145 Y HA 0.365 4.914 4.550 -0.003 0.000 0.342 145 Y C 0.542 176.341 175.900 -0.169 0.000 1.004 145 Y CA -0.808 57.232 58.100 -0.101 0.000 1.075 145 Y CB 1.371 39.833 38.460 0.002 0.000 1.214 145 Y HN 0.116 nan 8.280 nan 0.000 0.455 146 H N 0.000 119.172 119.070 0.170 0.000 2.539 146 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 146 H CA 0.000 56.110 56.048 0.104 0.000 1.023 146 H CB 0.000 29.797 29.762 0.058 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496